5-bromo-2-(2-oxopropyl)isoindole-1,3-dione

C11H8BrNO3 — CID 71186577

IUPAC5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
SMILESCC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C11H8BrNO3/c1-6(14)5-13-10(15)8-3-2-7(12)4-9(8)11(13)16/h2-4H,5H2,1H3
InChIKeyQAQXERODXXQLLU-UHFFFAOYSA-N
MW282.09 g/mol
LogP1.63
Rot. Bonds2

About 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione

5-bromo-2-(2-oxopropyl)isoindole-1,3-dione (PubChem CID 71186577) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
PubChem CID71186577
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
SMILESCC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C11H8BrNO3/c1-6(14)5-13-10(15)8-3-2-7(12)4-9(8)11(13)16/h2-4H,5H2,1H3
InChIKeyQAQXERODXXQLLU-UHFFFAOYSA-N
XLogP1.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione (CID 71186577) is 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione is CC(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione?
The InChIKey is QAQXERODXXQLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-6(14)5-13-10(15)8-3-2-7(12)4-9(8)11(13)16/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione?
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione has a molecular weight of 282.09 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-oxopropyl)isoindole-1,3-dione is sourced from PubChem (CID 71186577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).